# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5584010c-4833-4ee1-9a12-14373909f654/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 569666](https://mdr.nims.go.jp/datasets/31f130f3-1330-43c4-aa58-2277fccd814d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  17</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  34</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Cd I   1.0     4.2218106300000002    0.0000000000000000    0.0000000000000000    -2.1109053200000001    3.6561952600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000  116.4214315300000067 Cd I  17  34Direct   0.0000000000000000  0.0000000000000000  0.4853372400000000   0.3333333300000000  0.6666666700000000  0.7205658600000000   0.0000000000000000  0.0000000000000000  0.3676483600000000   0.3333333300000000  0.6666666700000000  0.6617516600000000   0.3333333300000000  0.6666666700000000  0.9558636500000000   0.6666666700000000  0.3333333300000000  0.8382388500000000   0.3333333300000000  0.6666666700000000  0.5441535000000000   0.3333333300000000  0.6666666700000000  0.8970570000000000   0.3333333300000000  0.6666666700000000  0.3088132800000000   0.0000000000000000  0.0000000000000000  0.2499833800000000   0.0000000000000000  0.0000000000000000  0.1323440300000000   0.0000000000000000  0.0000000000000000  0.0146893800000000   0.0000000000000000  0.0000000000000000  0.6029490300000000   0.3333333300000000  0.6666666700000000  0.0735201900000000   0.3333333300000000  0.6666666700000000  0.4264888700000000   0.3333333300000000  0.6666666700000000  0.7794110900000000   0.3333333300000000  0.6666666700000000  0.1911639000000000   0.6666666700000000  0.3333333300000000  0.3234618500000000   0.6666666700000000  0.3333333300000000  0.4411377900000000   0.6666666700000000  0.3333333300000000  0.5588001499999999   0.0000000000000000  0.0000000000000000  0.9412225600000000   0.0000000000000000  0.0000000000000000  0.2941696800000000   0.0000000000000000  0.0000000000000000  0.8824141599999999   0.6666666700000000  0.3333333300000000  0.1469904200000000   0.0000000000000000  0.0000000000000000  0.1765199100000000   0.0000000000000000  0.0000000000000000  0.6471076700000000   0.3333333300000000  0.6666666700000000  0.2353396300000000   0.6666666700000000  0.3333333300000000  0.9705107600000000   0.6666666700000000  0.3333333300000000  0.2058115800000000   0.3333333300000000  0.6666666700000000  0.4706950900000000   0.6666666700000000  0.3333333300000000  0.6763971200000001   0.3333333300000000  0.6666666700000000  0.1177004300000000   0.6666666700000000  0.3333333300000000  0.3822966400000000   0.0000000000000000  0.0000000000000000  0.4118440700000000   0.0000000000000000  0.0000000000000000  0.0588763500000000   0.3333333300000000  0.6666666700000000  0.8528826100000000   0.6666666700000000  0.3333333300000000  0.0293370900000000   0.3333333300000000  0.6666666700000000  0.0000467700000000   0.0000000000000000  0.0000000000000000  0.5295105500000000   0.3333333300000000  0.6666666700000000  0.3530051600000000   0.6666666700000000  0.3333333300000000  0.6175951900000001   0.0000000000000000  0.0000000000000000  0.7059246900000000   0.6666666700000000  0.3333333300000000  0.9117004700000000   0.6666666700000000  0.3333333300000000  0.0881673500000000   0.6666666700000000  0.3333333300000000  0.7940586100000000   0.0000000000000000  0.0000000000000000  0.8235938500000000   0.3333333300000000  0.6666666700000000  0.5883070699999999   0.0000000000000000  0.0000000000000000  0.7647684700000000   0.6666666700000000  0.3333333300000000  0.7352117200000000   0.6666666700000000  0.3333333300000000  0.2646310100000000   0.6666666700000000  0.3333333300000000  0.4999842600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000